tert-butyl (2S)-2-[(5-bromo-2-methoxycarbonylphenoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate

C18H22BrF2NO5 — CID 166590031

IUPACtert-butyl (2S)-2-[(5-bromo-2-methoxycarbonylphenoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(Br)cc1OC[C@@H]1CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22BrF2NO5/c1-17(2,3)27-16(24)22-10-18(20,21)8-12(22)9-26-14-7-11(19)5-6-13(14)15(23)25-4/h5-7,12H,8-10H2,1-4H3/t12-/m0/s1
InChIKeyGGHYZZFTDZVDBU-LBPRGKRZSA-N
MW450.28 g/mol
LogP4.26
Rot. Bonds4

About tert-butyl (2S)-2-[(5-bromo-2-methoxycarbonylphenoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(5-bromo-2-methoxycarbonylphenoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate (PubChem CID 166590031) has the molecular formula C18H22BrF2NO5 and a molecular weight of 450.28 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(5-bromo-2-methoxycarbonylphenoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(5-bromo-2-methoxycarbonylphenoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate
PubChem CID166590031
Molecular FormulaC18H22BrF2NO5
Molecular Weight450.28 g/mol
Exact Mass449.06
IUPAC Nametert-butyl (2S)-2-[(5-bromo-2-methoxycarbonylphenoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate
SMILESCOC(=O)c1ccc(Br)cc1OC[C@@H]1CC(F)(F)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C18H22BrF2NO5/c1-17(2,3)27-16(24)22-10-18(20,21)8-12(22)9-26-14-7-11(19)5-6-13(14)15(23)25-4/h5-7,12H,8-10H2,1-4H3/t12-/m0/s1
InChIKeyGGHYZZFTDZVDBU-LBPRGKRZSA-N
XLogP4.26
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.28
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(5-bromo-2-methoxycarbonylphenoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(5-bromo-2-methoxycarbonylphenoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate (CID 166590031) is tert-butyl (2S)-2-[(5-bromo-2-methoxycarbonylphenoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(5-bromo-2-methoxycarbonylphenoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(5-bromo-2-methoxycarbonylphenoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate is COC(=O)c1ccc(Br)cc1OC[C@@H]1CC(F)(F)CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[(5-bromo-2-methoxycarbonylphenoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate?
The InChIKey is GGHYZZFTDZVDBU-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H22BrF2NO5/c1-17(2,3)27-16(24)22-10-18(20,21)8-12(22)9-26-14-7-11(19)5-6-13(14)15(23)25-4/h5-7,12H,8-10H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(5-bromo-2-methoxycarbonylphenoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(5-bromo-2-methoxycarbonylphenoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate has a molecular weight of 450.28 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(5-bromo-2-methoxycarbonylphenoxy)methyl]-4,4-difluoropyrrolidine-1-carboxylate is sourced from PubChem (CID 166590031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).